4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate

C12H18O5 — CID 23115905

IUPAC4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate
SMILESC=C(C)C(=O)OCCCCOC(=O)CC(C)=O
InChIInChI=1S/C12H18O5/c1-9(2)12(15)17-7-5-4-6-16-11(14)8-10(3)13/h1,4-8H2,2-3H3
InChIKeyGZFANJYDVVSIMZ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.41
Rot. Bonds8

About 4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate

4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate (PubChem CID 23115905) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate
PubChem CID23115905
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate
SMILESC=C(C)C(=O)OCCCCOC(=O)CC(C)=O
InChIInChI=1S/C12H18O5/c1-9(2)12(15)17-7-5-4-6-16-11(14)8-10(3)13/h1,4-8H2,2-3H3
InChIKeyGZFANJYDVVSIMZ-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate (CID 23115905) is 4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate is C=C(C)C(=O)OCCCCOC(=O)CC(C)=O.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate?
The InChIKey is GZFANJYDVVSIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-9(2)12(15)17-7-5-4-6-16-11(14)8-10(3)13/h1,4-8H2,2-3H3.
What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate?
4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate has a molecular weight of 242.27 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate is sourced from PubChem (CID 23115905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).